(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

About (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910342) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name	(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID	168910342
Molecular Formula	C27H39N5O3
Molecular Weight	481.64 g/mol
Exact Mass	481.31
IUPAC Name	(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES	C[C@H]1NCC[C@@H]1c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChI	InChI=1S/C27H39N5O3/c1-17-19(10-13-29-17)21-15-23(35-16-18-7-6-14-32(18)2)31-26(30-21)24(28)20-8-5-12-27(25(20)34)11-4-3-9-22(27)33/h15,17-19,29H,3-14,16,28H2,1-2H3/b24-20-/t17-,18+,19+,27-/m1/s1
InChIKey	AFSZUYCGEXCGBA-OUCVYQKLSA-N
XLogP	2.97
TPSA	110.44 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The IUPAC name of (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910342) is (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The canonical SMILES for (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H]1NCC[C@@H]1c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.

What is the InChIKey of (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The InChIKey is AFSZUYCGEXCGBA-OUCVYQKLSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-17-19(10-13-29-17)21-15-23(35-16-18-7-6-14-32(18)2)31-26(30-21)24(28)20-8-5-12-27(25(20)34)11-4-3-9-22(27)33/h15,17-19,29H,3-14,16,28H2,1-2H3/b24-20-/t17-,18+,19+,27-/m1/s1.

What are the key properties of (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 481.64 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).