2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C29H32N8O — CID 44581764

IUPAC2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc3ncccc3c2)c2cc[nH]c2n1
InChIInChI=1S/C29H32N8O/c1-19(2)36-13-15-37(16-14-36)22-7-9-25(26(18-22)38-3)33-29-34-27-23(10-12-31-27)28(35-29)32-21-6-8-24-20(17-21)5-4-11-30-24/h4-12,17-19H,13-16H2,1-3H3,(H3,31,32,33,34,35)
InChIKeyCKDMLWHRLPFYKK-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.53
Rot. Bonds7

About 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 44581764) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID44581764
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc3ncccc3c2)c2cc[nH]c2n1
InChIInChI=1S/C29H32N8O/c1-19(2)36-13-15-37(16-14-36)22-7-9-25(26(18-22)38-3)33-29-34-27-23(10-12-31-27)28(35-29)32-21-6-8-24-20(17-21)5-4-11-30-24/h4-12,17-19H,13-16H2,1-3H3,(H3,31,32,33,34,35)
InChIKeyCKDMLWHRLPFYKK-UHFFFAOYSA-N
XLogP5.53
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 44581764) is 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc3ncccc3c2)c2cc[nH]c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is CKDMLWHRLPFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-19(2)36-13-15-37(16-14-36)22-7-9-25(26(18-22)38-3)33-29-34-27-23(10-12-31-27)28(35-29)32-21-6-8-24-20(17-21)5-4-11-30-24/h4-12,17-19H,13-16H2,1-3H3,(H3,31,32,33,34,35).
What are the key properties of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 508.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 44581764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).