N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine

C23H34N6 — CID 138501429

IUPACN,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C23H34N6/c1-17-7-5-11-24-23(17)21-8-6-12-29(21)16-19-15-22(26-18(2)25-19)28-13-9-20(10-14-28)27(3)4/h5,7,11,15,20-21H,6,8-10,12-14,16H2,1-4H3/t21-/m0/s1
InChIKeyBWQKYAVBAHLVDB-NRFANRHFSA-N
MW394.57 g/mol
LogP3.36
Rot. Bonds5

About N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine

N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine (PubChem CID 138501429) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine
PubChem CID138501429
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC NameN,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C23H34N6/c1-17-7-5-11-24-23(17)21-8-6-12-29(21)16-19-15-22(26-18(2)25-19)28-13-9-20(10-14-28)27(3)4/h5,7,11,15,20-21H,6,8-10,12-14,16H2,1-4H3/t21-/m0/s1
InChIKeyBWQKYAVBAHLVDB-NRFANRHFSA-N
XLogP3.36
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine (CID 138501429) is N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine is Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1.
What is the InChIKey of N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is BWQKYAVBAHLVDB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34N6/c1-17-7-5-11-24-23(17)21-8-6-12-29(21)16-19-15-22(26-18(2)25-19)28-13-9-20(10-14-28)27(3)4/h5,7,11,15,20-21H,6,8-10,12-14,16H2,1-4H3/t21-/m0/s1.
What are the key properties of N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine?
N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 394.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 138501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).