(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine

C35H38Cl2N6O3 — CID 170227716

IUPAC(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine
SMILESC=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5ccc(CN[C@@H]6CCOC6)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
InChIInChI=1S/C35H38Cl2N6O3/c1-21-10-12-23(41-21)17-38-18-31-35(45-3)43-30(19-40-31)28-9-5-7-26(33(28)37)25-6-4-8-27(32(25)36)29-13-11-22(34(42-29)44-2)16-39-24-14-15-46-20-24/h4-9,11,13,19,23-24,38-39,41H,1,10,12,14-18,20H2,2-3H3/t23-,24+/m0/s1
InChIKeyNNWBTVMPISMNTH-BJKOFHAPSA-N
MW661.63 g/mol
LogP6.43
Rot. Bonds12

About (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine

(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine (PubChem CID 170227716) has the molecular formula C35H38Cl2N6O3 and a molecular weight of 661.63 g/mol. Its IUPAC name is (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine
PubChem CID170227716
Molecular FormulaC35H38Cl2N6O3
Molecular Weight661.63 g/mol
Exact Mass660.24
IUPAC Name(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine
SMILESC=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5ccc(CN[C@@H]6CCOC6)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
InChIInChI=1S/C35H38Cl2N6O3/c1-21-10-12-23(41-21)17-38-18-31-35(45-3)43-30(19-40-31)28-9-5-7-26(33(28)37)25-6-4-8-27(32(25)36)29-13-11-22(34(42-29)44-2)16-39-24-14-15-46-20-24/h4-9,11,13,19,23-24,38-39,41H,1,10,12,14-18,20H2,2-3H3/t23-,24+/m0/s1
InChIKeyNNWBTVMPISMNTH-BJKOFHAPSA-N
XLogP6.43
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine with MolForge

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Related Compounds

N-[(3R)-3-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]butyl]formamide
CID 170227710
N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
CID 170226891
N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
CID 170228057
1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol
CID 170228617
N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide
CID 170228602
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430058
5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide
CID 170230698
(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
CID 159725548
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(difluoromethoxy)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430281
(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430246
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxycyclobutyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429473
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine?
The IUPAC name of (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine (CID 170227716) is (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine.
What is the SMILES notation for (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine?
The canonical SMILES for (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5ccc(CN[C@@H]6CCOC6)c(OC)n5)c4Cl)c3Cl)nc2OC)N1.
What is the InChIKey of (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine?
The InChIKey is NNWBTVMPISMNTH-BJKOFHAPSA-N. The full InChI is InChI=1S/C35H38Cl2N6O3/c1-21-10-12-23(41-21)17-38-18-31-35(45-3)43-30(19-40-31)28-9-5-7-26(33(28)37)25-6-4-8-27(32(25)36)29-13-11-22(34(42-29)44-2)16-39-24-14-15-46-20-24/h4-9,11,13,19,23-24,38-39,41H,1,10,12,14-18,20H2,2-3H3/t23-,24+/m0/s1.
What are the key properties of (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine?
(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine has a molecular weight of 661.63 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine is sourced from PubChem (CID 170227716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).