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

C27H33N7O2 — CID 44581729

IUPAC4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1
InChIInChI=1S/C27H33N7O2/c1-18(2)33-13-15-34(16-14-33)19-9-10-22(24(17-19)36-4)30-27-31-25-20(11-12-28-25)26(32-27)29-21-7-5-6-8-23(21)35-3/h5-12,17-18H,13-16H2,1-4H3,(H3,28,29,30,31,32)
InChIKeyMZBYDNPCLRZMRW-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.99
Rot. Bonds8

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

4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 44581729) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID44581729
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1
InChIInChI=1S/C27H33N7O2/c1-18(2)33-13-15-34(16-14-33)19-9-10-22(24(17-19)36-4)30-27-31-25-20(11-12-28-25)26(32-27)29-21-7-5-6-8-23(21)35-3/h5-12,17-18H,13-16H2,1-4H3,(H3,28,29,30,31,32)
InChIKeyMZBYDNPCLRZMRW-UHFFFAOYSA-N
XLogP4.99
TPSA90.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 44581729) is 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1.
What is the InChIKey of 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MZBYDNPCLRZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-18(2)33-13-15-34(16-14-33)19-9-10-22(24(17-19)36-4)30-27-31-25-20(11-12-28-25)26(32-27)29-21-7-5-6-8-23(21)35-3/h5-12,17-18H,13-16H2,1-4H3,(H3,28,29,30,31,32).
What are the key properties of 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 487.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 44581729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).