8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

C28H36N6O2 — CID 151572744

IUPAC8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN([C@H](CC)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2)CC1
InChIInChI=1S/C28H36N6O2/c1-6-24(32-14-16-33(17-15-32)25(35)7-2)22-10-8-21(9-11-22)20(5)30-28-29-18-23-12-13-26(36)34(19(3)4)27(23)31-28/h7-13,18-20,24H,2,6,14-17H2,1,3-5H3,(H,29,30,31)/t20-,24+/m0/s1
InChIKeyQEUJFCJJKZMAHH-GBXCKJPGSA-N
MW488.64 g/mol
LogP4.33
Rot. Bonds8

About 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 151572744) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID151572744
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CCN([C@H](CC)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2)CC1
InChIInChI=1S/C28H36N6O2/c1-6-24(32-14-16-33(17-15-32)25(35)7-2)22-10-8-21(9-11-22)20(5)30-28-29-18-23-12-13-26(36)34(19(3)4)27(23)31-28/h7-13,18-20,24H,2,6,14-17H2,1,3-5H3,(H,29,30,31)/t20-,24+/m0/s1
InChIKeyQEUJFCJJKZMAHH-GBXCKJPGSA-N
XLogP4.33
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 151572744) is 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN([C@H](CC)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2)CC1.
What is the InChIKey of 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QEUJFCJJKZMAHH-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-6-24(32-14-16-33(17-15-32)25(35)7-2)22-10-8-21(9-11-22)20(5)30-28-29-18-23-12-13-26(36)34(19(3)4)27(23)31-28/h7-13,18-20,24H,2,6,14-17H2,1,3-5H3,(H,29,30,31)/t20-,24+/m0/s1.
What are the key properties of 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 488.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 151572744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).