1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol

C30H41N7O — CID 156587339

IUPAC1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol
SMILESCC1(C)CCN(Cc2ccc(NCC3(O)CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIInChI=1S/C30H41N7O/c1-29(2)10-14-36(15-11-29)21-26-9-8-25(20-31-26)33-22-30(38)12-16-37(17-13-30)28-18-27(34-23-35-28)32-19-24-6-4-3-5-7-24/h3-9,18,20,23,33,38H,10-17,19,21-22H2,1-2H3,(H,32,34,35)
InChIKeyGTLDMCHZRAFXCB-UHFFFAOYSA-N
MW515.71 g/mol
LogP4.55
Rot. Bonds9

About 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol

1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol (PubChem CID 156587339) has the molecular formula C30H41N7O and a molecular weight of 515.71 g/mol. Its IUPAC name is 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol
PubChem CID156587339
Molecular FormulaC30H41N7O
Molecular Weight515.71 g/mol
Exact Mass515.34
IUPAC Name1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol
SMILESCC1(C)CCN(Cc2ccc(NCC3(O)CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIInChI=1S/C30H41N7O/c1-29(2)10-14-36(15-11-29)21-26-9-8-25(20-31-26)33-22-30(38)12-16-37(17-13-30)28-18-27(34-23-35-28)32-19-24-6-4-3-5-7-24/h3-9,18,20,23,33,38H,10-17,19,21-22H2,1-2H3,(H,32,34,35)
InChIKeyGTLDMCHZRAFXCB-UHFFFAOYSA-N
XLogP4.55
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol?
The IUPAC name of 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol (CID 156587339) is 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol?
The canonical SMILES for 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol is CC1(C)CCN(Cc2ccc(NCC3(O)CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1.
What is the InChIKey of 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol?
The InChIKey is GTLDMCHZRAFXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O/c1-29(2)10-14-36(15-11-29)21-26-9-8-25(20-31-26)33-22-30(38)12-16-37(17-13-30)28-18-27(34-23-35-28)32-19-24-6-4-3-5-7-24/h3-9,18,20,23,33,38H,10-17,19,21-22H2,1-2H3,(H,32,34,35).
What are the key properties of 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol?
1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol has a molecular weight of 515.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)pyrimidin-4-yl]-4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]amino]methyl]piperidin-4-ol is sourced from PubChem (CID 156587339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).