2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C24H28ClN9O — CID 118573755

IUPAC2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1CCCNC1CCC1)C1CC1
InChIInChI=1S/C24H28ClN9O/c25-16-6-2-7-17-18(16)23(35)34(11-3-10-29-14-4-1-5-14)22(30-17)19(13-8-9-13)31-21-15(12-26)20(27)32-24(28)33-21/h2,6-7,13-14,19,29H,1,3-5,8-11H2,(H5,27,28,31,32,33)/t19-/m0/s1
InChIKeyMDDXMEMWUQXULT-IBGZPJMESA-N
MW494.00 g/mol
LogP2.97
Rot. Bonds9

About 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118573755) has the molecular formula C24H28ClN9O and a molecular weight of 494.00 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118573755
Molecular FormulaC24H28ClN9O
Molecular Weight494.00 g/mol
Exact Mass493.21
IUPAC Name2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1CCCNC1CCC1)C1CC1
InChIInChI=1S/C24H28ClN9O/c25-16-6-2-7-17-18(16)23(35)34(11-3-10-29-14-4-1-5-14)22(30-17)19(13-8-9-13)31-21-15(12-26)20(27)32-24(28)33-21/h2,6-7,13-14,19,29H,1,3-5,8-11H2,(H5,27,28,31,32,33)/t19-/m0/s1
InChIKeyMDDXMEMWUQXULT-IBGZPJMESA-N
XLogP2.97
TPSA160.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118573755) is 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1CCCNC1CCC1)C1CC1.
What is the InChIKey of 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MDDXMEMWUQXULT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28ClN9O/c25-16-6-2-7-17-18(16)23(35)34(11-3-10-29-14-4-1-5-14)22(30-17)19(13-8-9-13)31-21-15(12-26)20(27)32-24(28)33-21/h2,6-7,13-14,19,29H,1,3-5,8-11H2,(H5,27,28,31,32,33)/t19-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 494.00 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118573755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).