5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine

C27H35ClN14O — CID 159405923

IUPAC5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cn1.Nc1ncc(N2CCN(c3ccc(Cl)nc3)CC2)c(N)n1
InChIInChI=1S/C14H19N7O.C13H16ClN7/c1-22-12-3-2-10(8-17-12)20-4-6-21(7-5-20)11-9-18-14(16)19-13(11)15;14-11-2-1-9(7-17-11)20-3-5-21(6-4-20)10-8-18-13(16)19-12(10)15/h2-3,8-9H,4-7H2,1H3,(H4,15,16,18,19);1-2,7-8H,3-6H2,(H4,15,16,18,19)
InChIKeyLNYINYYBQHNOPM-UHFFFAOYSA-N
MW607.13 g/mol
LogP1.39
Rot. Bonds5

About 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 159405923) has the molecular formula C27H35ClN14O and a molecular weight of 607.13 g/mol. Its IUPAC name is 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID159405923
Molecular FormulaC27H35ClN14O
Molecular Weight607.13 g/mol
Exact Mass606.28
IUPAC Name5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cn1.Nc1ncc(N2CCN(c3ccc(Cl)nc3)CC2)c(N)n1
InChIInChI=1S/C14H19N7O.C13H16ClN7/c1-22-12-3-2-10(8-17-12)20-4-6-21(7-5-20)11-9-18-14(16)19-13(11)15;14-11-2-1-9(7-17-11)20-3-5-21(6-4-20)10-8-18-13(16)19-12(10)15/h2-3,8-9H,4-7H2,1H3,(H4,15,16,18,19);1-2,7-8H,3-6H2,(H4,15,16,18,19)
InChIKeyLNYINYYBQHNOPM-UHFFFAOYSA-N
XLogP1.39
TPSA203.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 159405923) is 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine is COc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cn1.Nc1ncc(N2CCN(c3ccc(Cl)nc3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is LNYINYYBQHNOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O.C13H16ClN7/c1-22-12-3-2-10(8-17-12)20-4-6-21(7-5-20)11-9-18-14(16)19-13(11)15;14-11-2-1-9(7-17-11)20-3-5-21(6-4-20)10-8-18-13(16)19-12(10)15/h2-3,8-9H,4-7H2,1H3,(H4,15,16,18,19);1-2,7-8H,3-6H2,(H4,15,16,18,19).
What are the key properties of 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 607.13 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).