2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H38ClN9S — CID 167014300

IUPAC2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCSN1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)c(Cl)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C31H38ClN9S/c1-38-16-18-39(19-17-38)23-10-13-40(14-11-23)27-7-6-22(20-25(27)32)34-31-36-29-24(8-12-33-29)30(37-31)35-26-5-3-4-21-9-15-41(42-2)28(21)26/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,33,34,35,36,37)
InChIKeyJZAJDBQIRMSZOR-UHFFFAOYSA-N
MW604.23 g/mol
LogP5.96
Rot. Bonds7

About 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167014300) has the molecular formula C31H38ClN9S and a molecular weight of 604.23 g/mol. Its IUPAC name is 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID167014300
Molecular FormulaC31H38ClN9S
Molecular Weight604.23 g/mol
Exact Mass603.27
IUPAC Name2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCSN1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)c(Cl)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C31H38ClN9S/c1-38-16-18-39(19-17-38)23-10-13-40(14-11-23)27-7-6-22(20-25(27)32)34-31-36-29-24(8-12-33-29)30(37-31)35-26-5-3-4-21-9-15-41(42-2)28(21)26/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,33,34,35,36,37)
InChIKeyJZAJDBQIRMSZOR-UHFFFAOYSA-N
XLogP5.96
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.23
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167014300) is 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CSN1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)c(Cl)c4)nc4[nH]ccc34)c21.
What is the InChIKey of 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is JZAJDBQIRMSZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN9S/c1-38-16-18-39(19-17-38)23-10-13-40(14-11-23)27-7-6-22(20-25(27)32)34-31-36-29-24(8-12-33-29)30(37-31)35-26-5-3-4-21-9-15-41(42-2)28(21)26/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,33,34,35,36,37).
What are the key properties of 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 604.23 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167014300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).