4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C16H14Cl2FN7 — CID 156504949

IUPAC4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESFc1c(Nc2ncnc3cnc(N[C@H]4CCNC4)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2FN7/c17-9-1-2-10(13(19)12(9)18)25-15-14-11(22-7-23-15)6-21-16(26-14)24-8-3-4-20-5-8/h1-2,6-8,20H,3-5H2,(H,21,24,26)(H,22,23,25)/t8-/m0/s1
InChIKeyTZEUOWRATXBPNO-QMMMGPOBSA-N
MW394.24 g/mol
LogP3.38
Rot. Bonds4

About 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 156504949) has the molecular formula C16H14Cl2FN7 and a molecular weight of 394.24 g/mol. Its IUPAC name is 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID156504949
Molecular FormulaC16H14Cl2FN7
Molecular Weight394.24 g/mol
Exact Mass393.07
IUPAC Name4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESFc1c(Nc2ncnc3cnc(N[C@H]4CCNC4)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2FN7/c17-9-1-2-10(13(19)12(9)18)25-15-14-11(22-7-23-15)6-21-16(26-14)24-8-3-4-20-5-8/h1-2,6-8,20H,3-5H2,(H,21,24,26)(H,22,23,25)/t8-/m0/s1
InChIKeyTZEUOWRATXBPNO-QMMMGPOBSA-N
XLogP3.38
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 156504949) is 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Fc1c(Nc2ncnc3cnc(N[C@H]4CCNC4)nc23)ccc(Cl)c1Cl.
What is the InChIKey of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is TZEUOWRATXBPNO-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14Cl2FN7/c17-9-1-2-10(13(19)12(9)18)25-15-14-11(22-7-23-15)6-21-16(26-14)24-8-3-4-20-5-8/h1-2,6-8,20H,3-5H2,(H,21,24,26)(H,22,23,25)/t8-/m0/s1.
What are the key properties of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 394.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-[(3S)-pyrrolidin-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 156504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).