(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

C19H25ClFN5O3 — CID 171613511

IUPAC(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCN(C)CC1(COc2ncc3c(N4CCOC[C@@H](O)C4)nc(Cl)nc3c2F)CC1
InChIInChI=1S/C19H25ClFN5O3/c1-25(2)10-19(3-4-19)11-29-17-14(21)15-13(7-22-17)16(24-18(20)23-15)26-5-6-28-9-12(27)8-26/h7,12,27H,3-6,8-11H2,1-2H3/t12-/m0/s1
InChIKeyPLOYPCVSAWTYCD-LBPRGKRZSA-N
MW425.89 g/mol
LogP1.74
Rot. Bonds6

About (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 171613511) has the molecular formula C19H25ClFN5O3 and a molecular weight of 425.89 g/mol. Its IUPAC name is (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
PubChem CID171613511
Molecular FormulaC19H25ClFN5O3
Molecular Weight425.89 g/mol
Exact Mass425.16
IUPAC Name(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCN(C)CC1(COc2ncc3c(N4CCOC[C@@H](O)C4)nc(Cl)nc3c2F)CC1
InChIInChI=1S/C19H25ClFN5O3/c1-25(2)10-19(3-4-19)11-29-17-14(21)15-13(7-22-17)16(24-18(20)23-15)26-5-6-28-9-12(27)8-26/h7,12,27H,3-6,8-11H2,1-2H3/t12-/m0/s1
InChIKeyPLOYPCVSAWTYCD-LBPRGKRZSA-N
XLogP1.74
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (CID 171613511) is (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is CN(C)CC1(COc2ncc3c(N4CCOC[C@@H](O)C4)nc(Cl)nc3c2F)CC1.
What is the InChIKey of (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The InChIKey is PLOYPCVSAWTYCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClFN5O3/c1-25(2)10-19(3-4-19)11-29-17-14(21)15-13(7-22-17)16(24-18(20)23-15)26-5-6-28-9-12(27)8-26/h7,12,27H,3-6,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
(6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 425.89 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-chloro-7-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).