2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine

C24H33N9 — CID 171483015

IUPAC2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc3nc(-c4cnc(NC5CC5)nc4N[C@H]4CCCNC4)[nH]c3c2)CC1
InChIInChI=1S/C24H33N9/c1-32-9-11-33(12-10-32)18-6-7-20-21(13-18)30-23(29-20)19-15-26-24(28-16-4-5-16)31-22(19)27-17-3-2-8-25-14-17/h6-7,13,15-17,25H,2-5,8-12,14H2,1H3,(H,29,30)(H2,26,27,28,31)/t17-/m0/s1
InChIKeyRSCJBRDJADPNAD-KRWDZBQOSA-N
MW447.59 g/mol
LogP2.51
Rot. Bonds6

About 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine

2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 171483015) has the molecular formula C24H33N9 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine
PubChem CID171483015
Molecular FormulaC24H33N9
Molecular Weight447.59 g/mol
Exact Mass447.29
IUPAC Name2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc3nc(-c4cnc(NC5CC5)nc4N[C@H]4CCCNC4)[nH]c3c2)CC1
InChIInChI=1S/C24H33N9/c1-32-9-11-33(12-10-32)18-6-7-20-21(13-18)30-23(29-20)19-15-26-24(28-16-4-5-16)31-22(19)27-17-3-2-8-25-14-17/h6-7,13,15-17,25H,2-5,8-12,14H2,1H3,(H,29,30)(H2,26,27,28,31)/t17-/m0/s1
InChIKeyRSCJBRDJADPNAD-KRWDZBQOSA-N
XLogP2.51
TPSA97.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine (CID 171483015) is 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine is CN1CCN(c2ccc3nc(-c4cnc(NC5CC5)nc4N[C@H]4CCCNC4)[nH]c3c2)CC1.
What is the InChIKey of 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is RSCJBRDJADPNAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N9/c1-32-9-11-33(12-10-32)18-6-7-20-21(13-18)30-23(29-20)19-15-26-24(28-16-4-5-16)31-22(19)27-17-3-2-8-25-14-17/h6-7,13,15-17,25H,2-5,8-12,14H2,1H3,(H,29,30)(H2,26,27,28,31)/t17-/m0/s1.
What are the key properties of 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine?
2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 447.59 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-N-[(3S)-piperidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171483015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).