4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile

C20H24ClN7 — CID 50939663

IUPAC4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc(C#N)n1
InChIInChI=1S/C20H24ClN7/c1-13-8-18(27-19(10-22)26-13)23-5-2-15-9-17(15)14-3-6-28(7-4-14)20-24-11-16(21)12-25-20/h8,11-12,14-15,17H,2-7,9H2,1H3,(H,23,26,27)/t15-,17-/m1/s1
InChIKeyJQUILBRTLRKJRV-NVXWUHKLSA-N
MW397.91 g/mol
LogP3.45
Rot. Bonds6

About 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile

4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile (PubChem CID 50939663) has the molecular formula C20H24ClN7 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile
PubChem CID50939663
Molecular FormulaC20H24ClN7
Molecular Weight397.91 g/mol
Exact Mass397.18
IUPAC Name4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc(C#N)n1
InChIInChI=1S/C20H24ClN7/c1-13-8-18(27-19(10-22)26-13)23-5-2-15-9-17(15)14-3-6-28(7-4-14)20-24-11-16(21)12-25-20/h8,11-12,14-15,17H,2-7,9H2,1H3,(H,23,26,27)/t15-,17-/m1/s1
InChIKeyJQUILBRTLRKJRV-NVXWUHKLSA-N
XLogP3.45
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile (CID 50939663) is 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile is Cc1cc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc(C#N)n1.
What is the InChIKey of 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile?
The InChIKey is JQUILBRTLRKJRV-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H24ClN7/c1-13-8-18(27-19(10-22)26-13)23-5-2-15-9-17(15)14-3-6-28(7-4-14)20-24-11-16(21)12-25-20/h8,11-12,14-15,17H,2-7,9H2,1H3,(H,23,26,27)/t15-,17-/m1/s1.
What are the key properties of 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile?
4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-6-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 50939663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).