N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

C29H34N6 — CID 146306355

IUPACN-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2cc(CN3C[C@@H](C)N[C@@H](C)C3)cc(C3CC3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H34N6/c1-18-13-31-29(34-28(18)26-14-30-27-7-5-4-6-25(26)27)33-24-11-21(10-23(12-24)22-8-9-22)17-35-15-19(2)32-20(3)16-35/h4-7,10-14,19-20,22,30,32H,8-9,15-17H2,1-3H3,(H,31,33,34)/t19-,20+
InChIKeyNNUKURJVFIGTHC-BGYRXZFFSA-N
MW466.63 g/mol
LogP5.74
Rot. Bonds6

About N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (PubChem CID 146306355) has the molecular formula C29H34N6 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
PubChem CID146306355
Molecular FormulaC29H34N6
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC NameN-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2cc(CN3C[C@@H](C)N[C@@H](C)C3)cc(C3CC3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H34N6/c1-18-13-31-29(34-28(18)26-14-30-27-7-5-4-6-25(26)27)33-24-11-21(10-23(12-24)22-8-9-22)17-35-15-19(2)32-20(3)16-35/h4-7,10-14,19-20,22,30,32H,8-9,15-17H2,1-3H3,(H,31,33,34)/t19-,20+
InChIKeyNNUKURJVFIGTHC-BGYRXZFFSA-N
XLogP5.74
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (CID 146306355) is N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is Cc1cnc(Nc2cc(CN3C[C@@H](C)N[C@@H](C)C3)cc(C3CC3)c2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The InChIKey is NNUKURJVFIGTHC-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H34N6/c1-18-13-31-29(34-28(18)26-14-30-27-7-5-4-6-25(26)27)33-24-11-21(10-23(12-24)22-8-9-22)17-35-15-19(2)32-20(3)16-35/h4-7,10-14,19-20,22,30,32H,8-9,15-17H2,1-3H3,(H,31,33,34)/t19-,20+.
What are the key properties of N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine has a molecular weight of 466.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 146306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).