N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide

C39H48ClFN8O4 — CID 155696303

IUPACN-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)cc3F)ncn2)c(OC)cc1N1CCC(N(C(=O)C=C)C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C39H48ClFN8O4/c1-6-38(50)45-31-21-32(44-36-23-37(43-24-42-36)49-33(14-19-53-49)29-9-8-26(40)20-30(29)41)35(52-5)22-34(31)47-17-12-28(13-18-47)48(39(51)7-2)27-10-15-46(16-11-27)25(3)4/h6-9,20-25,27-28,33H,1-2,10-19H2,3-5H3,(H,45,50)(H,42,43,44)/t33-/m1/s1
InChIKeyKATPQQLVOLPJIJ-MGBGTMOVSA-N
MW747.32 g/mol
LogP6.89
Rot. Bonds12

About N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155696303) has the molecular formula C39H48ClFN8O4 and a molecular weight of 747.32 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID155696303
Molecular FormulaC39H48ClFN8O4
Molecular Weight747.32 g/mol
Exact Mass746.35
IUPAC NameN-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)cc3F)ncn2)c(OC)cc1N1CCC(N(C(=O)C=C)C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C39H48ClFN8O4/c1-6-38(50)45-31-21-32(44-36-23-37(43-24-42-36)49-33(14-19-53-49)29-9-8-26(40)20-30(29)41)35(52-5)22-34(31)47-17-12-28(13-18-47)48(39(51)7-2)27-10-15-46(16-11-27)25(3)4/h6-9,20-25,27-28,33H,1-2,10-19H2,3-5H3,(H,45,50)(H,42,43,44)/t33-/m1/s1
InChIKeyKATPQQLVOLPJIJ-MGBGTMOVSA-N
XLogP6.89
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.32
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide (CID 155696303) is N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)cc3F)ncn2)c(OC)cc1N1CCC(N(C(=O)C=C)C2CCN(C(C)C)CC2)CC1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is KATPQQLVOLPJIJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H48ClFN8O4/c1-6-38(50)45-31-21-32(44-36-23-37(43-24-42-36)49-33(14-19-53-49)29-9-8-26(40)20-30(29)41)35(52-5)22-34(31)47-17-12-28(13-18-47)48(39(51)7-2)27-10-15-46(16-11-27)25(3)4/h6-9,20-25,27-28,33H,1-2,10-19H2,3-5H3,(H,45,50)(H,42,43,44)/t33-/m1/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 747.32 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-(4-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)-prop-2-enoylamino]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155696303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).