N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide

C21H27ClN6O — CID 50940280

IUPACN-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cn1
InChIInChI=1S/C21H27ClN6O/c1-14(29)27-20-3-2-18(13-24-20)23-7-4-16-10-19(16)15-5-8-28(9-6-15)21-25-11-17(22)12-26-21/h2-3,11-13,15-16,19,23H,4-10H2,1H3,(H,24,27,29)/t16-,19-/m1/s1
InChIKeyNAFBNVWNNOTLCC-VQIMIIECSA-N
MW414.94 g/mol
LogP3.84
Rot. Bonds7

About N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide

N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide (PubChem CID 50940280) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide
PubChem CID50940280
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cn1
InChIInChI=1S/C21H27ClN6O/c1-14(29)27-20-3-2-18(13-24-20)23-7-4-16-10-19(16)15-5-8-28(9-6-15)21-25-11-17(22)12-26-21/h2-3,11-13,15-16,19,23H,4-10H2,1H3,(H,24,27,29)/t16-,19-/m1/s1
InChIKeyNAFBNVWNNOTLCC-VQIMIIECSA-N
XLogP3.84
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide (CID 50940280) is N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cn1.
What is the InChIKey of N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide?
The InChIKey is NAFBNVWNNOTLCC-VQIMIIECSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-14(29)27-20-3-2-18(13-24-20)23-7-4-16-10-19(16)15-5-8-28(9-6-15)21-25-11-17(22)12-26-21/h2-3,11-13,15-16,19,23H,4-10H2,1H3,(H,24,27,29)/t16-,19-/m1/s1.
What are the key properties of N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide?
N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide has a molecular weight of 414.94 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide is sourced from PubChem (CID 50940280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).