4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

C16H15ClFN7 — CID 19709345

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESFc1ccc(Nc2ncnc3cnc(NC4CCNC4)nc23)cc1Cl
InChIInChI=1S/C16H15ClFN7/c17-11-5-9(1-2-12(11)18)23-15-14-13(21-8-22-15)7-20-16(25-14)24-10-3-4-19-6-10/h1-2,5,7-8,10,19H,3-4,6H2,(H,20,24,25)(H,21,22,23)
InChIKeyNEJPZSVNVAYFSL-UHFFFAOYSA-N
MW359.80 g/mol
LogP2.73
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19709345) has the molecular formula C16H15ClFN7 and a molecular weight of 359.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19709345
Molecular FormulaC16H15ClFN7
Molecular Weight359.80 g/mol
Exact Mass359.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESFc1ccc(Nc2ncnc3cnc(NC4CCNC4)nc23)cc1Cl
InChIInChI=1S/C16H15ClFN7/c17-11-5-9(1-2-12(11)18)23-15-14-13(21-8-22-15)7-20-16(25-14)24-10-3-4-19-6-10/h1-2,5,7-8,10,19H,3-4,6H2,(H,20,24,25)(H,21,22,23)
InChIKeyNEJPZSVNVAYFSL-UHFFFAOYSA-N
XLogP2.73
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19709345) is 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is Fc1ccc(Nc2ncnc3cnc(NC4CCNC4)nc23)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is NEJPZSVNVAYFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7/c17-11-5-9(1-2-12(11)18)23-15-14-13(21-8-22-15)7-20-16(25-14)24-10-3-4-19-6-10/h1-2,5,7-8,10,19H,3-4,6H2,(H,20,24,25)(H,21,22,23).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 359.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-pyrrolidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19709345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).