4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C20H23ClN8 — CID 159568006

IUPAC4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCNC1CCN(c2ccc(Nc3nccc(Nc4ccnc(Cl)n4)n3)cc2)CC1
InChIInChI=1S/C20H23ClN8/c1-22-14-8-12-29(13-9-14)16-4-2-15(3-5-16)25-20-24-11-7-18(28-20)26-17-6-10-23-19(21)27-17/h2-7,10-11,14,22H,8-9,12-13H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyMHLHERNWTQQNED-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.60
Rot. Bonds6

About 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 159568006) has the molecular formula C20H23ClN8 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID159568006
Molecular FormulaC20H23ClN8
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC Name4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCNC1CCN(c2ccc(Nc3nccc(Nc4ccnc(Cl)n4)n3)cc2)CC1
InChIInChI=1S/C20H23ClN8/c1-22-14-8-12-29(13-9-14)16-4-2-15(3-5-16)25-20-24-11-7-18(28-20)26-17-6-10-23-19(21)27-17/h2-7,10-11,14,22H,8-9,12-13H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyMHLHERNWTQQNED-UHFFFAOYSA-N
XLogP3.60
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 166035650
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 159568006) is 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CNC1CCN(c2ccc(Nc3nccc(Nc4ccnc(Cl)n4)n3)cc2)CC1.
What is the InChIKey of 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is MHLHERNWTQQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8/c1-22-14-8-12-29(13-9-14)16-4-2-15(3-5-16)25-20-24-11-7-18(28-20)26-17-6-10-23-19(21)27-17/h2-7,10-11,14,22H,8-9,12-13H2,1H3,(H2,23,24,25,26,27,28).
What are the key properties of 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 410.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159568006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).