tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate

C27H30ClN7O3 — CID 154441418

IUPACtert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c([C@@H](Nc2ncnc3cccnc23)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C27H30ClN7O3/c1-27(2,3)38-26(37)30-13-6-14-35-24(33-18-8-4-7-17(28)20(18)25(35)36)21(16-10-11-16)34-23-22-19(31-15-32-23)9-5-12-29-22/h4-5,7-9,12,15-16,21H,6,10-11,13-14H2,1-3H3,(H,30,37)(H,31,32,34)/t21-/m0/s1
InChIKeyLVVFCGZVPRLVLP-NRFANRHFSA-N
MW536.04 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate

tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate (PubChem CID 154441418) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
PubChem CID154441418
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Nametert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c([C@@H](Nc2ncnc3cccnc23)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C27H30ClN7O3/c1-27(2,3)38-26(37)30-13-6-14-35-24(33-18-8-4-7-17(28)20(18)25(35)36)21(16-10-11-16)34-23-22-19(31-15-32-23)9-5-12-29-22/h4-5,7-9,12,15-16,21H,6,10-11,13-14H2,1-3H3,(H,30,37)(H,31,32,34)/t21-/m0/s1
InChIKeyLVVFCGZVPRLVLP-NRFANRHFSA-N
XLogP4.87
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118584118
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
CID 118578140
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 118574010
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575473
tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118572452
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate (CID 154441418) is tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1c([C@@H](Nc2ncnc3cccnc23)C2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The InChIKey is LVVFCGZVPRLVLP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-27(2,3)38-26(37)30-13-6-14-35-24(33-18-8-4-7-17(28)20(18)25(35)36)21(16-10-11-16)34-23-22-19(31-15-32-23)9-5-12-29-22/h4-5,7-9,12,15-16,21H,6,10-11,13-14H2,1-3H3,(H,30,37)(H,31,32,34)/t21-/m0/s1.
What are the key properties of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate has a molecular weight of 536.04 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate is sourced from PubChem (CID 154441418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).