N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide

C22H24ClN5O3 — CID 118954145

IUPACN-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)n1
InChIInChI=1S/C22H24ClN5O3/c1-3-20(29)27-19-6-7-24-22(28-19)25-12(2)15-8-14-9-16(23)18(31-11-13-4-5-13)10-17(14)26-21(15)30/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)/t12-/m0/s1
InChIKeyKYPVRGBJXNEMDY-LBPRGKRZSA-N
MW441.92 g/mol
LogP4.28
Rot. Bonds8

About N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide

N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide (PubChem CID 118954145) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide
PubChem CID118954145
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC NameN-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)n1
InChIInChI=1S/C22H24ClN5O3/c1-3-20(29)27-19-6-7-24-22(28-19)25-12(2)15-8-14-9-16(23)18(31-11-13-4-5-13)10-17(14)26-21(15)30/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)/t12-/m0/s1
InChIKeyKYPVRGBJXNEMDY-LBPRGKRZSA-N
XLogP4.28
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide?
The IUPAC name of N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide (CID 118954145) is N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide.
What is the SMILES notation for N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide?
The canonical SMILES for N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide is CCC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)n1.
What is the InChIKey of N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide?
The InChIKey is KYPVRGBJXNEMDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-3-20(29)27-19-6-7-24-22(28-19)25-12(2)15-8-14-9-16(23)18(31-11-13-4-5-13)10-17(14)26-21(15)30/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)/t12-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide?
N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide has a molecular weight of 441.92 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 118954145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).