1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one

C30H37N7O2 — CID 166926376

IUPAC1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4cnc(=O)n(CC5CC5)c4n3)cc2)CC1
InChIInChI=1S/C30H37N7O2/c1-3-27(38)36-14-12-35(13-15-36)26(16-21-4-5-21)24-10-8-23(9-11-24)20(2)33-29-31-17-25-18-32-30(39)37(28(25)34-29)19-22-6-7-22/h3,8-11,17-18,20-22,26H,1,4-7,12-16,19H2,2H3,(H,31,33,34)/t20-,26?/m0/s1
InChIKeyWLYFNIKFWRLJBY-DQUNLGLBSA-N
MW527.67 g/mol
LogP3.94
Rot. Bonds10

About 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one

1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166926376) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166926376
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4cnc(=O)n(CC5CC5)c4n3)cc2)CC1
InChIInChI=1S/C30H37N7O2/c1-3-27(38)36-14-12-35(13-15-36)26(16-21-4-5-21)24-10-8-23(9-11-24)20(2)33-29-31-17-25-18-32-30(39)37(28(25)34-29)19-22-6-7-22/h3,8-11,17-18,20-22,26H,1,4-7,12-16,19H2,2H3,(H,31,33,34)/t20-,26?/m0/s1
InChIKeyWLYFNIKFWRLJBY-DQUNLGLBSA-N
XLogP3.94
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one (CID 166926376) is 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4cnc(=O)n(CC5CC5)c4n3)cc2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is WLYFNIKFWRLJBY-DQUNLGLBSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-3-27(38)36-14-12-35(13-15-36)26(16-21-4-5-21)24-10-8-23(9-11-24)20(2)33-29-31-17-25-18-32-30(39)37(28(25)34-29)19-22-6-7-22/h3,8-11,17-18,20-22,26H,1,4-7,12-16,19H2,2H3,(H,31,33,34)/t20-,26?/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one?
1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 527.67 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166926376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).