N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide

C35H40ClFN8O3 — CID 148820445

IUPACN-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)CC)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H40ClFN8O3/c1-9-27(46)39-25-13-11-12-24(37)29(25)31-23(36)16-22-33(44-18-20(5)43(17-21(44)6)28(47)10-2)41-35(48)45(34(22)40-31)32-26(42(7)8)14-15-38-30(32)19(3)4/h10-16,19-21H,2,9,17-18H2,1,3-8H3,(H,39,46)/t20-,21+/m1/s1
InChIKeyORRFPXRLSZGECI-RTWAWAEBSA-N
MW675.21 g/mol
LogP5.78
Rot. Bonds8

About N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide

N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide (PubChem CID 148820445) has the molecular formula C35H40ClFN8O3 and a molecular weight of 675.21 g/mol. Its IUPAC name is N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide
PubChem CID148820445
Molecular FormulaC35H40ClFN8O3
Molecular Weight675.21 g/mol
Exact Mass674.29
IUPAC NameN-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)CC)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H40ClFN8O3/c1-9-27(46)39-25-13-11-12-24(37)29(25)31-23(36)16-22-33(44-18-20(5)43(17-21(44)6)28(47)10-2)41-35(48)45(34(22)40-31)32-26(42(7)8)14-15-38-30(32)19(3)4/h10-16,19-21H,2,9,17-18H2,1,3-8H3,(H,39,46)/t20-,21+/m1/s1
InChIKeyORRFPXRLSZGECI-RTWAWAEBSA-N
XLogP5.78
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.21
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?
The IUPAC name of N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide (CID 148820445) is N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide.
What is the SMILES notation for N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?
The canonical SMILES for N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)CC)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?
The InChIKey is ORRFPXRLSZGECI-RTWAWAEBSA-N. The full InChI is InChI=1S/C35H40ClFN8O3/c1-9-27(46)39-25-13-11-12-24(37)29(25)31-23(36)16-22-33(44-18-20(5)43(17-21(44)6)28(47)10-2)41-35(48)45(34(22)40-31)32-26(42(7)8)14-15-38-30(32)19(3)4/h10-16,19-21H,2,9,17-18H2,1,3-8H3,(H,39,46)/t20-,21+/m1/s1.
What are the key properties of N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?
N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide has a molecular weight of 675.21 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide is sourced from PubChem (CID 148820445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).